(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid

C12H18N2O4 — CID 159388080

IUPAC(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)O.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C6H13NO2/c8-6(9)5-2-1-3-7-4-5;1-4(2)3-5(7)6(8)9/h1-4H,(H,8,9);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyLLTJUMASBXHVQE-ZSCHJXSPSA-N
MW254.29 g/mol
LogP1.22
Rot. Bonds4

About (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid

(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid (PubChem CID 159388080) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
PubChem CID159388080
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)O.O=C(O)c1cccnc1
InChIInChI=1S/C6H5NO2.C6H13NO2/c8-6(9)5-2-1-3-7-4-5;1-4(2)3-5(7)6(8)9/h1-4H,(H,8,9);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyLLTJUMASBXHVQE-ZSCHJXSPSA-N
XLogP1.22
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid (CID 159388080) is (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid is CC(C)C[C@H](N)C(=O)O.O=C(O)c1cccnc1.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid?
The InChIKey is LLTJUMASBXHVQE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C6H5NO2.C6H13NO2/c8-6(9)5-2-1-3-7-4-5;1-4(2)3-5(7)6(8)9/h1-4H,(H,8,9);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid?
(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 159388080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).